@MOLECULE DB02065 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.6327 3.5976 -0.0906 O.3 1 noname -0.3415 2 C1 2.9689 3.0430 -0.0353 C.3 1 noname 0.1838 3 C2 0.9681 3.7859 -1.3813 C.3 1 noname 0.1128 4 O2 2.8716 1.6671 0.3199 O.3 1 noname -0.3656 5 C3 3.8178 3.1817 -1.3329 C.3 1 noname 0.1332 6 C4 1.4617 2.8951 -2.5555 C.3 1 noname 0.1179 7 C5 -0.5162 3.5498 -1.1056 C.3 1 noname 0.0722 8 O3 4.2954 4.5088 -1.4970 O.3 1 noname -0.3849 9 C6 3.0197 2.8249 -2.5929 C.3 1 noname 0.1138 10 O4 0.9006 3.2214 -3.8614 O.3 1 noname -0.3409 11 O5 -0.9734 4.4867 -0.1415 O.3 1 noname -0.3934 12 O6 3.3575 1.4941 -2.9425 O.3 1 noname -0.3873 13 C7 1.0606 2.2137 -4.9005 C.3 1 noname 0.1867 14 O7 0.5947 2.8406 -6.1413 O.3 1 noname -0.3440 15 C8 0.3858 0.8282 -4.5244 C.3 1 noname 0.1308 16 C9 0.2230 1.9582 -7.2305 C.3 1 noname 0.0865 17 O8 1.3013 -0.2278 -4.7758 O.3 1 noname -0.3850 18 C10 -0.9299 0.5809 -5.3325 C.3 1 noname 0.0875 19 C11 -0.7999 0.8282 -6.8639 C.3 1 noname 0.0046 20 C12 -0.3275 2.7868 -8.3930 C.3 1 noname 0.0697 21 O9 -1.9678 1.3957 -4.8079 O.3 1 noname -0.3900 22 O10 0.6678 3.6961 -8.8391 O.3 1 noname -0.3935 23 H1 3.4435 3.5971 0.7745 H 1 noname 0.0949 24 H2 1.2202 4.8022 -1.6842 H 1 noname 0.0657 25 H3 2.8657 1.5832 1.2762 H 1 noname 0.2134 26 H4 4.7026 2.5523 -1.2371 H 1 noname 0.0682 27 H5 1.0276 1.9060 -2.4096 H 1 noname 0.0661 28 H6 -1.0688 3.7769 -2.0173 H 1 noname 0.0591 29 H7 -0.6204 2.5725 -0.6342 H 1 noname 0.0591 30 H8 4.4385 4.9063 -0.6350 H 1 noname 0.2108 31 H9 3.3541 3.5410 -3.3436 H 1 noname 0.0658 32 H10 -0.8069 4.1456 0.7403 H 1 noname 0.2101 33 H11 3.4887 0.9771 -2.1444 H 1 noname 0.2106 34 H12 2.1220 2.0104 -5.0427 H 1 noname 0.0951 35 H13 0.1815 0.7669 -3.4555 H 1 noname 0.0681 36 H14 1.1814 1.4947 -7.4646 H 1 noname 0.0629 37 H15 1.6126 -0.5869 -3.9417 H 1 noname 0.2108 38 H16 -1.2507 -0.4490 -5.1763 H 1 noname 0.0630 39 H17 -1.7758 1.1879 -7.1898 H 1 noname 0.0321 40 H18 -0.3922 -0.0935 -7.2793 H 1 noname 0.0321 41 H19 -0.5046 2.1146 -9.2326 H 1 noname 0.0590 42 H20 -1.1382 3.4073 -8.0112 H 1 noname 0.0590 43 H21 -1.9387 1.3729 -3.8487 H 1 noname 0.2105 44 H22 1.1020 4.0928 -8.0804 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 9 1 11 7 11 1 12 9 12 1 13 13 10 1 14 13 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 18 21 1 22 18 19 1 23 20 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1